CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06013_p0_t0 (5626)

Formula C₃₇H₄₂N₄O₁₃

MW 750.76

InChIKey OBMJQRLIQQTJLR-JGQOHXQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 96

Number_Heavy_Atoms 54

Number_Rings 6

Number_Bonds 101

Rotat_Bonds 18

Unbranched_Chain 5

Chiral_Centers 6

ONatoms 17

HB_Donor 7

HB_Acceptor 10

OpenEye_HB_Donors 8

OpenEye_HB_Acceptors 12

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 17

Lipinski_Violations 3

XLogP3 0

XLogP 1.44

logP 1.4189

PSA 267.84

MR 191.842

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.96375

PM7_Total_Energy_ev -9693.75338

PM7_Electronic_Energy_ev -105444.97392

PM7_Dipole_Debye 7.39151

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.11

PM7_LUMO_Energy_ev -2.07

PM7_COSMO_Area_square_ang 685.7

PM7_COSMO_Volue_cubic_ang 842.69

PM7_Electron_Affinity_ev 2.07

PM7_Ionization_Energy_ev 9.11

PM7_Energy_Gap_ev 7.04

PM7_Global_Hardness_ev 3.52

PM7_Global_Softness_ev 0.2840909090909091

PM7_Chemical_Potential_ev -5.59

PM7_Electronigativity_ev 5.59

PM7_Back_Donation_Energy_ev -0.88

PM7_Electrophilicity_ev 4.438650568181818

OPENEYE_Name ~{N}-[(~{E})-[1-[(2~{S},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracen-2-yl]-2-hydroxy-ethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide

SMILES c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=NNC(=O)CCCCCN5C(=O)C=CC5=O)CO)O)OC6CC(C(C(O6)C)O)N)O)C2=O

Canonical_SMILES OC/C(=NNC(=O)CCCCCN1C(=O)C=CC1=O)/[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC

InChI 1/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/f/h40H

InChI_3D 1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/b39-23+/t17-,20-,22-,27-,32+,37-/m0/s1

AuxInfo 1/1/N:30,31,35,34,36,1,2,3,33,13,14,37,23,21,22,32,27,4,8,25,10,24,19,20,17,18,28,5,9,6,7,26,15,11,16,12,29,40,38,41,39,52,46,44,45,50,42,48,43,49,51,53,47,54/E:(10,11)(25,26)(44,45)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;;d13;s4s6;s5s7;s13;s14;;;s8;;;s9s22;s23;s25;s26;s23;s19s21s22;s27;;s19;s20;s33;s34;s35;s36;w19;s17s18s37;s25;s20s38;d15;d16;d17;d18;d20;s27s28;s11;s12;s26;s29;s32;s10s31;s24s28;s1;s2;s3;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s40;s41;s48;s49;s50;s51;s52;/rC:-4.3099,12.9505,0;-3.6717,12.1735,0;-3.9615,13.8939,0;-2.6817,12.3491,0;-2.332,13.292,0;-1.0524,11.745,0;-.7028,12.6905,0;.5814,11.1409,0;.9261,12.0886,0;-2.9749,14.0601,0;-.4138,10.9686,0;.2854,12.8596,0;;1.0015,0,0;-2.0454,11.574,0;-1.3462,13.4597,0;-.3065,.9518,0;1.3133,.9518,0;2.2206,9.5452,0;.4916,7.5426,0;1.2244,10.3676,0;2.5639,11.4929,0;3.6433,14.4102,0;1.9138,12.2629,0;3.9843,15.3503,0;4.9679,15.5308,0;5.6172,14.7633,0;4.2926,13.6428,0;2.2191,10.5452,0;7.1396,13.9004,0;-3.2681,15.7672,0;3.0874,9.0466,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;1.3554,9.0439,0;.5008,1.5426,0;3.9756,17.1003,0;1.3569,8.0439,0;-2.3944,10.6369,0;-1.0005,14.3981,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.3752,8.0413,0;5.2828,13.8154,0;-.7619,10.0311,0;.632,13.7976,0;6.4791,16.4133,0;3.9428,10.2428,0;3.9542,8.5479,0;-2.6287,14.9983,0;3.4276,13.141,0;-4.803,12.8675,0;-3.845,11.7045,0;-4.2806,14.2789,0;-.2944,-.4041,0;1.2949,-.4049,0;.7908,10.1185,0;1.3954,9.8977,0;2.9972,11.2433,0;2.8845,11.8766,0;3.2098,14.6593,0;3.3231,14.0262,0;1.7423,12.7326,0;3.4917,15.4356,0;4.7941,15.9996,0;5.9363,15.1483,0;4.4636,13.1729,0;6.8931,13.4654,0;7.3862,14.3354,0;7.5746,13.6539,0;-3.6526,15.4475,0;-2.8837,16.0869,0;-3.5878,16.1516,0;3.3367,9.48,0;2.8381,8.6132,0;.9932,6.5434,0;-.0068,6.5418,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;3.5414,17.3481,0;4.4074,17.3524,0;1.7903,7.7946,0;-1.2549,9.9475,0;1.1248,13.882,0;6.4766,16.9133,0;4.2638,10.6261,0;4.3868,8.7986,0;

Duplicates DB06013_p0_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06013_p0_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06013_p0_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06013_p0_t0.sdf

Formula	C₃₇H₄₂N₄O₁₃
MW	750.76
InChIKey	OBMJQRLIQQTJLR-JGQOHXQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	96
Number_Heavy_Atoms	54
Number_Rings	6
Number_Bonds	101
Rotat_Bonds	18
Unbranched_Chain	5
Chiral_Centers	6
ONatoms	17
HB_Donor	7
HB_Acceptor	10
OpenEye_HB_Donors	8
OpenEye_HB_Acceptors	12
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	17
Lipinski_Violations	3
XLogP3	0
XLogP	1.44
logP	1.4189
PSA	267.84
MR	191.842
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.96375
PM7_Total_Energy_ev	-9693.75338
PM7_Electronic_Energy_ev	-105444.97392
PM7_Dipole_Debye	7.39151
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.11
PM7_LUMO_Energy_ev	-2.07
PM7_COSMO_Area_square_ang	685.7
PM7_COSMO_Volue_cubic_ang	842.69
PM7_Electron_Affinity_ev	2.07
PM7_Ionization_Energy_ev	9.11
PM7_Energy_Gap_ev	7.04
PM7_Global_Hardness_ev	3.52
PM7_Global_Softness_ev	0.2840909090909091
PM7_Chemical_Potential_ev	-5.59
PM7_Electronigativity_ev	5.59
PM7_Back_Donation_Energy_ev	-0.88
PM7_Electrophilicity_ev	4.438650568181818
OPENEYE_Name	~{N}-[(~{E})-[1-[(2~{S},4~{S})-4-[(2~{R},4~{S},5~{S},6~{S})-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1~{H}-tetracen-2-yl]-2-hydroxy-ethylidene]amino]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILES	c1cc2c(c(c1)OC)C(=O)c3c(c(c4c(c3O)C(CC(C4)(C(=NNC(=O)CCCCCN5C(=O)C=CC5=O)CO)O)OC6CC(C(C(O6)C)O)N)O)C2=O
Canonical_SMILES	OC/C(=NNC(=O)CCCCCN1C(=O)C=CC1=O)/[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChI	1/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/f/h40H
InChI_3D	1S/C37H42N4O13/c1-17-32(46)20(38)13-27(53-17)54-22-15-37(51,23(16-42)39-40-24(43)9-4-3-5-12-41-25(44)10-11-26(41)45)14-19-29(22)36(50)31-30(34(19)48)33(47)18-7-6-8-21(52-2)28(18)35(31)49/h6-8,10-11,17,20,22,27,32,42,46,48,50-51H,3-5,9,12-16,38H2,1-2H3,(H,40,43)/b39-23+/t17-,20-,22-,27-,32+,37-/m0/s1
AuxInfo	1/1/N:30,31,35,34,36,1,2,3,33,13,14,37,23,21,22,32,27,4,8,25,10,24,19,20,17,18,28,5,9,6,7,26,15,11,16,12,29,40,38,41,39,52,46,44,45,50,42,48,43,49,51,53,47,54/E:(10,11)(25,26)(44,45)/F:m/E:m/rA:96cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d4;;d6;;s8;d3s5;s6d8;s7d9;;d13;s4s6;s5s7;s13;s14;;;s8;;;s9s22;s23;s25;s26;s23;s19s21s22;s27;;s19;s20;s33;s34;s35;s36;w19;s17s18s37;s25;s20s38;d15;d16;d17;d18;d20;s27s28;s11;s12;s26;s29;s32;s10s31;s24s28;s1;s2;s3;s13;s14;s21;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s30;s30;s30;s31;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s40;s40;s41;s48;s49;s50;s51;s52;/rC:-4.3099,12.9505,0;-3.6717,12.1735,0;-3.9615,13.8939,0;-2.6817,12.3491,0;-2.332,13.292,0;-1.0524,11.745,0;-.7028,12.6905,0;.5814,11.1409,0;.9261,12.0886,0;-2.9749,14.0601,0;-.4138,10.9686,0;.2854,12.8596,0;;1.0015,0,0;-2.0454,11.574,0;-1.3462,13.4597,0;-.3065,.9518,0;1.3133,.9518,0;2.2206,9.5452,0;.4916,7.5426,0;1.2244,10.3676,0;2.5639,11.4929,0;3.6433,14.4102,0;1.9138,12.2629,0;3.9843,15.3503,0;4.9679,15.5308,0;5.6172,14.7633,0;4.2926,13.6428,0;2.2191,10.5452,0;7.1396,13.9004,0;-3.2681,15.7672,0;3.0874,9.0466,0;.4932,6.5426,0;.4947,5.5426,0;.4962,4.5426,0;.4977,3.5426,0;.4993,2.5426,0;1.3554,9.0439,0;.5008,1.5426,0;3.9756,17.1003,0;1.3569,8.0439,0;-2.3944,10.6369,0;-1.0005,14.3981,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.3752,8.0413,0;5.2828,13.8154,0;-.7619,10.0311,0;.632,13.7976,0;6.4791,16.4133,0;3.9428,10.2428,0;3.9542,8.5479,0;-2.6287,14.9983,0;3.4276,13.141,0;-4.803,12.8675,0;-3.845,11.7045,0;-4.2806,14.2789,0;-.2944,-.4041,0;1.2949,-.4049,0;.7908,10.1185,0;1.3954,9.8977,0;2.9972,11.2433,0;2.8845,11.8766,0;3.2098,14.6593,0;3.3231,14.0262,0;1.7423,12.7326,0;3.4917,15.4356,0;4.7941,15.9996,0;5.9363,15.1483,0;4.4636,13.1729,0;6.8931,13.4654,0;7.3862,14.3354,0;7.5746,13.6539,0;-3.6526,15.4475,0;-2.8837,16.0869,0;-3.5878,16.1516,0;3.3367,9.48,0;2.8381,8.6132,0;.9932,6.5434,0;-.0068,6.5418,0;.9947,5.5434,0;-.0053,5.5418,0;.9962,4.5434,0;-.0038,4.5418,0;.9977,3.5434,0;-.0023,3.5418,0;.9993,2.5434,0;-.0007,2.5418,0;3.5414,17.3481,0;4.4074,17.3524,0;1.7903,7.7946,0;-1.2549,9.9475,0;1.1248,13.882,0;6.4766,16.9133,0;4.2638,10.6261,0;4.3868,8.7986,0;
Duplicates	DB06013_p0_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06013_p0_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06013_p0_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006000-0000006249/DB06013_p0_t0.sdf